Computation of molecular electrostatic potential: An efficient algorithm and parallelization |
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| Affiliation: | 1. Team of Chemoinformatics Research and Spectroscopy and Quantum Chemistry, Physical and Chemistry Lab, Faculty of Science, El Jadida, Morocco;2. Laboratory of Bio-organic Chemistry, Department of Chemistry, Faculty of Science, El Jadida, Morocco;3. University Chouaib Doukkali, B.P. 20, 2300, El Jadida, Morocco;1. Chongqing Key Laboratory of Green Synthesis and Applications, College of Chemistry, Chongqing Normal University, Chongqing, 401331, PR China;2. Department of Microbiology, Key Lab of Microbiological Engineering of Agricultural Environment, Ministry of Agriculture, College of Life Sciences, Nanjing Agricultural University, Nanjing, 210095, PR China;1. Department of Molecular Quantum Chemistry, Nesvard Institute of Molecular Sciences, Accra, Ghana;2. Department of Basic Sciences, University of Health and Allied Sciences, Ho, Ghana |
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| Abstract: | An efficient algorithm fortified by the use of rigorous inequalities has been developed for the computation of molecular electrostatic potential maps. The algorithm has further been parallelized to obtain high computation speeds. This algorithm was tested on some hydrocarbons, azide and nitrate ions, using STO-3G and 4-31G basis-sets. The parallel version of the algorithm implemented on a 32-node machine (Parsytec) is found to give a considerable CPU time factor ranging from 60 to 200 over the HP 9050 AM series machine. The results are found to be accurate up to 6 decimal digits. |
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